CID 21437765

Methyl carboxystearate

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)OC
InChI
InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(21)22)20(23)24-2/h18H,3-17H2,1-2H3,(H,21,22)
InChIKey
FALIQVJUFLUBRC-UHFFFAOYSA-N
Compound name
2-methoxycarbonyloctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

342.277 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 193.5
[M+Na]+ 365.266218 194.3
[M-H]- 341.269724 189.9
[M+NH4]+ 360.310823 206.1
[M+K]+ 381.240158 191.7
[M+H-H2O]+ 325.274260 186.4
[M+HCOO]- 387.275201 209.5
[M+CH3COO]- 401.290851 214.3
[M+Na-2H]- 363.251666 188.9
[M]+ 342.27645142 200.5
[M]- 342.27754858 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe